MMsINC Database Search


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MMsINC code: MMs00571177

Type: Neutral
Formula: C₁₅H₁₂N₂O

SMILES:

O=C(Nc1c2c(nc3c1cccc3)cccc2)C

InChI:

InChI=1/C15H12N2O/c1-10(18)16-15-11-6-2-4-8-13(11)17-14-9-5-3-7-12(14)15/h2-9H,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9117 kcal/mol

Physical Properties
Molecular Weight: 236.274 g/mol	logS: -4.02955	SlogP: 3.3464	Reactive groups: 0

Topological Properties
Globularity: 0.0447048	Sterimol/B1: 1.9951	Sterimol/B2: 3.01758	Sterimol/B3: 3.11878
Sterimol/B4: 9.35288	Sterimol/L: 12.2561

Surface and Volume Properties
Accessible surface: 439.442	Positive charged surface: 241.881	Negative charged surface: 190.2	Volume: 231.625
Hydrophobic surface: 369.168	Hydrophilic surface: 70.274

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.